The ellipsoidal gaussian basis in molecular orbital theory - I. Integral formulas and test calculations

Drora Cohen, Harold Basch

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

New analytic integral formulas are presented for the potential energy integrals over ellipsoidal Gaussian basis functions [∼ exp (-αx2 - βy2 - γz2)] that enter into solving the conventional expansion self-consistent field equations. Near minimal atomic orbital bases combined from large nuclear-centered primitive Gaussian sets are used in test calculations on the HF and CO molecules. The ellipsoidal exponential parameters for the valence atomic orbitals are fully optimized using a single scale factor for each atomic orbital and nuclear coordinate. The results are compared with those obtained using an unoptimized nuclear centered double-zeta spherical Gaussian basis.

Original languageEnglish
Pages (from-to)199-206
Number of pages8
JournalTheoretica Chimica Acta
Volume42
Issue number3
DOIs
StatePublished - Sep 1976

Keywords

  • Ellipsoidal Gaussian basis

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